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Title: Materials Data on BaCu5AgP2 by Materials Project

Abstract

BaAgCu5P2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent P atoms. All Ba–Cu bond lengths are 3.53 Å. All Ba–P bond lengths are 3.45 Å. Ag is bonded to twelve Cu atoms to form a mixture of corner and face-sharing AgCu12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.91 Å) Ag–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, two equivalent Ag, two equivalent Cu, and two equivalent P atoms. Both Cu–Cu bond lengths are 2.69 Å. Both Cu–P bond lengths are 2.29 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ag, eight equivalent Cu, and two equivalent P atoms. Both Cu–P bond lengths are 2.75 Å. P is bonded in a 4-coordinate geometry to four equivalent Ba and five Cu atoms.

Publication Date:
Other Number(s):
mp-1214413
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCu5AgP2; Ag-Ba-Cu-P
OSTI Identifier:
1706844
DOI:
https://doi.org/10.17188/1706844

Citation Formats

The Materials Project. Materials Data on BaCu5AgP2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706844.
The Materials Project. Materials Data on BaCu5AgP2 by Materials Project. United States. doi:https://doi.org/10.17188/1706844
The Materials Project. 2019. "Materials Data on BaCu5AgP2 by Materials Project". United States. doi:https://doi.org/10.17188/1706844. https://www.osti.gov/servlets/purl/1706844. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1706844,
title = {Materials Data on BaCu5AgP2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAgCu5P2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent P atoms. All Ba–Cu bond lengths are 3.53 Å. All Ba–P bond lengths are 3.45 Å. Ag is bonded to twelve Cu atoms to form a mixture of corner and face-sharing AgCu12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.91 Å) Ag–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, two equivalent Ag, two equivalent Cu, and two equivalent P atoms. Both Cu–Cu bond lengths are 2.69 Å. Both Cu–P bond lengths are 2.29 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ag, eight equivalent Cu, and two equivalent P atoms. Both Cu–P bond lengths are 2.75 Å. P is bonded in a 4-coordinate geometry to four equivalent Ba and five Cu atoms.},
doi = {10.17188/1706844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}